Yunnanin C

Details

• Internal ID: 83c069cd-4c37-4367-b24b-ef1b190720a7
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (3S,6S,9S,15S,21S)-9-benzyl-15-[(2S)-butan-2-yl]-3-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
• SMILES (Canonical): CCC(C)C1C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NCC(=O)N1)CO)CC3=CC=C(C=C3)O)CC4=CC=CC=C4
• SMILES (Isomeric): CC[C@H](C)[C@H]1C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)NCC(=O)N1)CO)CC3=CC=C(C=C3)O)CC4=CC=CC=C4
• InChI: InChI=1S/C36H47N7O9/c1-3-21(2)31-35(51)38-18-29(46)39-25(16-22-8-5-4-6-9-22)32(48)40-26(17-23-11-13-24(45)14-12-23)33(49)41-27(20-44)36(52)43-15-7-10-28(43)34(50)37-19-30(47)42-31/h4-6,8-9,11-14,21,25-28,31,44-45H,3,7,10,15-20H2,1-2H3,(H,37,50)(H,38,51)(H,39,46)(H,40,48)(H,41,49)(H,42,47)/t21-,25-,26-,27-,28-,31-/m0/s1
• InChI Key: ZRVRAXPHBZFBBA-DGFLCFBESA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₄₇N₇O₉
• Molecular Weight: 721.80 g/mol
• Exact Mass: 721.34352610 g/mol
• Topological Polar Surface Area (TPSA): 235.00 Ų
• XlogP: 1.40

Synonyms

• CHEMBL443460
• cyclo(-Gly-Ile-Gly-Phe-Tyr-Ser-Pro-)

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.88%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.51%	96.09%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	95.45%	97.64%
CHEMBL5103	Q969S8	Histone deacetylase 10	94.60%	90.08%
CHEMBL3524	P56524	Histone deacetylase 4	94.09%	92.97%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	93.26%	82.38%
CHEMBL5608	Q16288	NT-3 growth factor receptor	93.07%	95.89%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	92.67%	90.93%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.67%	95.56%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	91.35%	91.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.21%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.12%	91.11%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	89.00%	93.00%
CHEMBL5896	O75164	Lysine-specific demethylase 4A	87.95%	99.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.49%	97.09%
CHEMBL4071	P08311	Cathepsin G	87.35%	94.64%
CHEMBL1902	P62942	FK506-binding protein 1A	87.35%	97.05%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.78%	97.14%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	86.00%	92.67%
CHEMBL5203	P33316	dUTP pyrophosphatase	84.59%	99.18%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.48%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.40%	86.33%
CHEMBL3202	P48147	Prolyl endopeptidase	84.15%	90.65%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.04%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.64%	97.25%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.77%	90.71%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.21%	95.89%
CHEMBL4447	Q9Y337	Kallikrein 5	80.85%	87.50%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.54%	95.83%
CHEMBL6175	Q9H3R0	Lysine-specific demethylase 4C	80.27%	96.69%

Plants that contains it

• Stellaria yunnanensis

Cross-Links

• PubChem: 10556828
• LOTUS: LTS0084635
• wikiData: Q105382280